NMR实验参数对IBP-血浆相互作用个性化差异研究的影响

药物与血浆蛋白相互作用强弱是影响药物分布代谢与药效的关键因素之一. 本研究小组已报道用扩散加权谱、弛豫加权谱结合主成分分析（PCA）方法研究布洛芬（IBP）与血浆蛋白相互作用的个体差异性. 该文则研究核磁共振实验参数的设置对血浆与药物相互作用个体差异性研究的影响. 以对照血浆样品组与加入布洛芬血浆组为模型,改变扩散时间、梯度强度、回波时间这3种实验参数,采集了27套不同实验设置的扩散加权谱与10套不同回波时间的弛豫加权谱. 结果表明,扩散时间为0.1 s~0.14 s且梯度强度为1.52×10^-3 T/cm~1.90×10^-3 T/cm时采集的扩散加权谱或回波时间为70 ms~110 ms时采集的弛豫加权谱更适合用来研究血浆与布洛芬相互作用的个性化差异.     

三维荧光光谱结合Zernike图像矩快速鉴别掺伪芝麻油

为了实现对掺伪芝麻油的快速鉴别,应用FS920荧光光谱仪测定样品的三维荧光光谱数据。将三维荧光光谱图视为灰度图,在没有任何预处理的前提下,直接应用Zernike图像矩提取三维光谱灰度图的特征信息,然后采用类平均法对特征信息进行聚类分析,从定性角度实现掺伪芝麻油的鉴别,并解析其组成成分。最后应用广义回归神经网络(GRNN)对掺伪样本的成分进行定量分析。聚类分析能够以很高的辨识率来识别掺伪芝麻油,并能够正确解析其组成成分。定量模型预测了2组掺伪样本中各成分的相对体积,其平均相对误差分别为2.23%,8.00%,9.70%和9.70%。分析结果表明,Zernike矩能够有效提取光谱的特征信息,光谱数据的Zernike矩特征结合聚类分析以及GRNN模型能够获得良好的定性和定量分析结果,为掺伪芝麻油的鉴别提供了一种新的方法。     

Modulation of multiphoton resonant high-order harmonic spectra driven by two frequency-comb fields

The frequency-comb structure in the extreme ultraviolet(XUV) and vacuum ultraviolet(VUV) regions can be realized by the high-order harmonic generation(HHG) process driven by frequency-comb fields, providing an alternative approach for the measurement of an unknown frequency in XUV or VUV. We consider the case of two driving frequency-comb fields with the same repetition frequency and the carrier frequencies of fundamental-and third-harmonics, respectively.The many-mode Floquet theorem(MMFT) is employed to provide a nonperturbative and exact treatment of the interaction between a quantum system and the frequency-comb laser fields. Multiphoton transition paths involving both fundamentaland third-harmonic photons are opened due to the coupling of the third-harmonic frequency-comb field. The multiphoton transition paths are superpositioned when the carrier-envelope-phase shifts(CEPs) fulfill the matching condition. And the interference of the multiphoton transition paths can be controlled by tuning the relative envelope delay between the fields.We find that the quasienergy structure, as well as the multiphoton resonant high-order harmonic generation(HHG) spectra,driven by the two frequency-comb fields can be coherently controlled via the interference of multiphoton transition paths.It is also found that the spectral intensities of the generated harmonics can be modulated, and the modulation behavior is harmonic-sensitive.     

基于tri-PLS模型的油类混合物三维荧光光谱及其成分的研究

提出了一种光谱重叠的多种矿物油混合物组分含量测定的新方法。将偏最小二乘方法(PLS)推广至三维扩展(tri-PLS),不需要解决特征值问题。利用该方法对柴油、汽油和煤油混合物的三维荧光光谱进行研究,根据样本序列、激发波长、发射波长构造出三维数据矩阵,结合浓度矩阵应用tri-PLS法建立校正模型,对实验样本进行预测,实验结果表明tri-PLS方法的建模精度比常用的平行因子法优越。     

第一性原理研究混合钙钛矿CH3NH3PbxSn1－xI3结构及光电特性

有机/无机钙钛矿是一类极具潜质的光电材料,目前已实现超过20%的光电转化效率。本文采用第一性原理对有机/无机混合钙钛矿CH₃NH₃Pb_xSn_1-xI₃ (x = 0-1)的结构及光电特性进行了理论研究。结果表明,范德华力(VDW)在优化钙钛矿结构中起着重要的作用,考虑范德华力可减小Pb/Sn―I键长,从而减小体系体积。通过分析甲胺离子CH₃NH₃⁺的态密度和Bader电荷,我们发现其对前线轨道没有贡献,仅仅扮演电荷供体的角色。Pb/Sn与I之间同时存在共价键和离子键相互作用。价带顶(VBM)主要是由I 5p以及Pb 6s (Sn 5s)杂化组成,而导带底(CBM)主要由Pb 6p (Sn 5p)轨道组成。在可见光区,随着波长的增加,体系吸收强度呈现整体下降趋势;随着Sn/Pb比值逐渐增大,吸收强度呈现增大趋势。CH₃NH₃SnI₃在可见光区表现出较佳的吸收光谱特性。     

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

The high pressure behaviors of Th_4H_(15) and ThH_2 are investigated by using the first-principles calculations based on the density functional theory(DFT). From the energy–volume relations, the bct phase of ThH_2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH_2 and bcc Th_4H(15) phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH_2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th_4H(15) and bct ThH_2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH_2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th_4H_(15) and ThH_2.     

玉米作物多光谱图像精准分割与叶绿素诊断方法研究

为了快速获取大田玉米作物长势信息, 基于多光谱图像开展了大田玉米叶绿素指标的非破坏性诊断研究。应用自主开发的2-CCD多光谱图像感知系统, 在田间采集玉米冠层可见光［Blue(B), Green(G), Red(R);400～700 nm］和近红外(Near-infrared: NIR, 760～1 000 nm)图像, 并使用SPAD同步测量样本叶绿素指标。采集后图像经自适应平滑滤波处理后, 进行图像玉米植株提取。为了选择最优算法实现玉米植株与杂草、土壤背景的分割, 首先比较了最大类间方差(OTSU)分割算法和局部阈值处理分割算法, 选取了基于局部统计的可变阈值处理方法对玉米NIR图像进行初步分割, 进而采用区域标记算法进行精细分割, 分割准确率达95.59%。将分割结果应用于玉米植株可见光图像R, G, B各通道, 从而实现了玉米植株多光谱图像中可见光图像的整体分割。基于分割后R, G, B和NIR四个通道的玉米冠层图像, 提取了各通道图像灰度均值(ANIR, ARed, AGreen和ABlue)并计算了归一化植被指数(NDVI)、比值植被指数(RVI)和绿色归一化植被指数(NDGI)作为光谱特征参数, 建立了玉米冠层叶绿素指标诊断的偏最小二乘法回归模型。结果表明, 建模R2达0.596 0, 预测R2达0.568 5, 该方法通过玉米多光谱图像特征参数评估叶片叶绿素含量, 可为大田玉米长势监测提供支持。     

基于LBIST的纠检错电路验证方法与实现

基于逻辑内建自测试的设计原理,提出了一种针对纠检错电路进行功能自测试的方法,根据纠检错电路具有固定纠检错能力的特点,无需存储海量的比较数据,也不需要设计响应特征分析器对结果数据进行压缩处理,针对具体的纠检错电路,通过增加特别设计的注错逻辑可实现任意类型的故障注入,并根据注错信息可对结果进行预测,通过与预期结果比较,可达到验证的目的;最后,以(40,2)海明编码与解码电路为例,实现了其功能自测试结构,并对所有2⁴⁰-1种故障进行了注入与验证;结果表明使用本文的验证方法,可实现纠检错电路的自动化随机验证。     

十字环型左手材料单元结构设计与仿真

提出了一种新型十字环型左手材料结构单元.该结构只需在介质板单侧蚀刻, 即可在二维方向上产生等效负介电常数和等效负磁导率.通过理论分析, 提出场-路结合的等效源分析法以计算等效介电常数、磁导率, 并据此对十字环型结构单元的左手特性激发机理进行了论证. 后采用Nicolson-Ross-Weir 等效参数法提取了十字环型单元阵列的相对介电常数和相对磁导率, 并通过棱镜实验对材料的负折射特性进行了验证.实验表明, 该左手材料在6.8-6.9 GHz频段具有二维入射左手特性. 此种左手材料制作工艺相对简单, 为左手材料在微波器件领域的应用提供了一种较为实用的设计方案.     

Analytical study of surface states caused by the edge decoration

Analytical studies of the effect of edge decoration on the energy spectrum of semi-infinite one-dimensional (1D) model and zigzag edged graphene (ZEG) are presented by means of transfer matrix method, in the frame of which the conditions for the existence of edge states are determined. For 1D model, the zero-energy surface state occurs regardless of whether the decorations exist or not, while the non-zero-energy surface states can be induced and manipulated through adjusting the edge decoration. On the other hand, the case for the semi-infinite ZEG model with nearest-neighbour interaction is discussed in the analogous way. The non-zero-energy surface states can be induced by the edge decoration and moreover, the ratio between the edge hopping and the bulk hopping amplitudes should be within a certain threshold.